BigDFT

Registered by Luigi Genovese

BigDFT is an ab initio code based on Daubechies wavelets.

Such functions have features which make them a powerful and promising basis set for application in materials science. These are a compact support multiresolution basis, and form one of the few examples of systematic real space basis sets. They are an optimal basis for expanding localised information. The real space description they provide allows to build an efficient, clean method to treat systems in complex environments, like surfaces geometries or system with a net charge. The mathematical properties of the formalism are optimal to build a robust, highly optimised code, conceived for systems of few hundred atoms, with excellent efficiency on parallel computers

BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set with the capability to use a linear scaling method.
Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation).
GTH or HGH pseudopotentials are used to remove the core electrons.
The code BigDFT is available in ABINIT v5.5 and higher but can also be downloaded in a standalone version from the website.
Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with explicit boundary conditions.
The Poisson solver can also be downloaded and used independently and is integrated in ABINIT, Octopus and CP2K.
The code is free software, available under GNU-GPL license and the BigDFT developer community encourages anyone willing to contribute to join the team.

Project information

Maintainer:
BigDFT developers
Driver:
Luigi Genovese
Licence:
GNU GPL v2

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1.9 series is the current focus of development.

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Bazaar
Programming languages:
Fortran, C, OpenCL, Cuda

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Latest version is 1.8.3
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